Siesta

transiesta output

Asked by maluneelambari

Hi,
In the transiesta calculation ts-scf iteration shows like this.
        iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)
ts-scf: 1 -61220.906520 -68275.074121 -68275.074121 48.566403 -5.308009243.839003
timer: Routine,Calls,Time,% = TS 1 131.234 0.25
ts-err-D: ij( 445, 445), M = 3.0882 , ew = 0.29813 , em = -.29813 . avg_m = 0.11826E-05
ts-err-E: ij( 445, 445), M = -81.846 , ew = -11.929 , em = 11.929 . avg_m = -.47088E-04
ts-err-D: ij( 616, 11128), M = 2.1777 , ew = -1.0301 , em = 1.0301 . avg_m = 0.55772E-05
ts-err-E: ij( 1213, 1213), M = -5571.9 , ew = 31.713 , em = 31.713 . avg_m = -.23352E-03

Here what is the meaning of ts-err_D(E), M, ew,em, avg_m ? What are they represent for ?

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Nick Papior (nickpapior) said : 		#1

The details of each of these is described in the manual.

Please look under this flag:
TS.Weight.Method

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Nick Papior (nickpapior) said : 		#3

Could you please elaborate on what you don't understand in the manual?

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Nick Papior (nickpapior) said : 		#5

Did you read the manual?

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Launchpad Janitor (janitor) said : 		#6

This question was expired because it remained in the 'Needs information' state without activity for the last 15 days.